N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H18F2N2O6S2 — CID 25243785

IUPACN-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-7-6-12(11-22)21-29(23,24)13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12,21H,6-9,11H2
InChIKeyUUVMQFDPZIBODP-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.48
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 25243785) has the molecular formula C18H18F2N2O6S2 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID25243785
Molecular FormulaC18H18F2N2O6S2
Molecular Weight460.48 g/mol
Exact Mass460.06
IUPAC NameN-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-7-6-12(11-22)21-29(23,24)13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12,21H,6-9,11H2
InChIKeyUUVMQFDPZIBODP-UHFFFAOYSA-N
XLogP1.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243774
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110871310
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]methyl]-2,6-difluorobenzenesulfonamide
CID 25243778
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7564780
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43971438
1-(2,6-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979763
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]thiophene-2-sulfonamide
CID 46558306

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 25243785) is N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is UUVMQFDPZIBODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-7-6-12(11-22)21-29(23,24)13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12,21H,6-9,11H2.
What are the key properties of N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 460.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 25243785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).